PNOF7

Warning: MAD value is too high for system 4 in set RG18 and was excluded
Warning: MAD value is too high for system 14 in set RG18 and was excluded
Warning: MAD value is too high for system 7 in set RG18 and was excluded
Warning: MAD value is too high for system 5 in set ALKBDE10 and was excluded
Warning: MAD value is too high for system 9 in set ALKBDE10 and was excluded
Warning: MAD value is too high for system 3 in set ALKBDE10 and was excluded
Warning: MAD value is too high for system 32 in set BH76 and was excluded
Warning: MAD value is too high for system 66 in set BH76 and was excluded
Warning: MAD value is too high for system 42 in set BH76 and was excluded
Warning: MAD value is too high for system 56 in set BH76 and was excluded
Warning: MAD value is too high for system 10 in set HEAVYSB11 and was excluded
Warning: MAD value is too high for system 11 in set PA26 and was excluded
Warning: MAD value is too high for system 20 in set HAL59 and was excluded
Warning: MAD value is too high for system 19 in set HAL59 and was excluded
Warning: MAD value is too high for system 2 in set BH76RC and was excluded
Warning: MAD value is too high for system 27 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 25 in set HEAVY28 and was excluded
Warning: MAD value is too high for system 4 in set AHB21 and was excluded
Warning: MAD value is too high for system 1 in set AHB21 and was excluded
Warning: MAD value is too high for system 5 in set AHB21 and was excluded
Warning: MAD value is too high for system 2 in set AHB21 and was excluded
Warning: MAD value is too high for system 6 in set AHB21 and was excluded
Warning: MAD value is too high for system 13 in set AHB21 and was excluded
Warning: MAD value is too high for system 109 in set W4-11 and was excluded
Warning: MAD value is too high for system 132 in set W4-11 and was excluded
Warning: MAD value is too high for system 23 in set W4-11 and was excluded
Warning: MAD value is too high for system 65 in set W4-11 and was excluded
Warning: MAD value is too high for system 84 in set W4-11 and was excluded
Warning: MAD value is too high for system 134 in set W4-11 and was excluded
Warning: MAD value is too high for system 124 in set W4-11 and was excluded
Warning: MAD value is too high for system 105 in set W4-11 and was excluded
Warning: MAD value is too high for system 97 in set W4-11 and was excluded
Warning: MAD value is too high for system 3 in set CHB6 and was excluded

Mean Absolute Deviation (MAD) of the set

• Computed as the sum of all Absolute Deviations (AD) divided by 100 (the number of reactions on the set).

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MAD ‘Slim05’ = ‘19.50’ kcal/mol

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Contribution of each subset to Mean Absolute Deviation of the set

The following plot indicates the contribution of each subset to the MAD of the whole set.

• Computed as the sum of the Absolute Deviations of each subset divided by 100.

• The sum of each bar result in MAD_’Slim05’

Mean Absolute Deviation per subset

The following plot indicates the MAD of each subset.

• Computed as the sum of the Absolute Deviations of each subset divided by the number of reactions in the subset.

/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/fromnumeric.py:3860: RuntimeWarning: Mean of empty slice.
  return _methods._mean(a, axis=axis, dtype=dtype,
/home/jfhlewyee/anaconda3/envs/jb/lib/python3.13/site-packages/numpy/_core/_methods.py:145: RuntimeWarning: invalid value encountered in scalar divide
  ret = ret.dtype.type(ret / rcount)